8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol

C74H65NOSSi2 — CID 89396557

About 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol

8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol (PubChem CID 89396557) has the molecular formula C74H65NOSSi2 and a molecular weight of 1072.58 g/mol. Its IUPAC name is 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol.

Molecular Properties

• Compound Name: 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol
• PubChem CID: 89396557
• Molecular Formula: C74H65NOSSi2
• Molecular Weight: 1072.58 g/mol
• Exact Mass: 1071.43
• IUPAC Name: 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol
• SMILES: SCCCCCCCCOc1ccccc1-n1c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C74H65NOSSi2/c77-54-26-4-2-1-3-25-53-76-74-40-24-23-39-73(74)75-71-51-45-59(57-41-47-67(48-42-57)78(61-27-11-5-12-28-61,62-29-13-6-14-30-62)63-31-15-7-16-32-63)55-69(71)70-56-60(46-52-72(70)75)58-43-49-68(50-44-58)79(64-33-17-8-18-34-64,65-35-19-9-20-36-65)66-37-21-10-22-38-66/h5-24,27-52,55-56,77H,1-4,25-26,53-54H2
• InChIKey: BJMDPDUTSAZIEK-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 14.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.58
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?

The IUPAC name of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol (CID 89396557) is 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol.

What is the SMILES notation for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?

The canonical SMILES for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol is SCCCCCCCCOc1ccccc1-n1c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc21.

What is the InChIKey of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?

The InChIKey is BJMDPDUTSAZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H65NOSSi2/c77-54-26-4-2-1-3-25-53-76-74-40-24-23-39-73(74)75-71-51-45-59(57-41-47-67(48-42-57)78(61-27-11-5-12-28-61,62-29-13-6-14-30-62)63-31-15-7-16-32-63)55-69(71)70-56-60(46-52-72(70)75)58-43-49-68(50-44-58)79(64-33-17-8-18-34-64,65-35-19-9-20-36-65)66-37-21-10-22-38-66/h5-24,27-52,55-56,77H,1-4,25-26,53-54H2.

What are the key properties of 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol?

8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol has a molecular weight of 1072.58 g/mol, XLogP of 13.52, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3,6-bis(4-triphenylsilylphenyl)carbazol-9-yl]phenoxy]octane-1-thiol is sourced from PubChem (CID 89396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).